(4S,6S)-6-[3-[3-[(2S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R)-3-[(2R)-2-[(2R,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethoxy]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C47H48FNO23 — CID 91202364

About (4S,6S)-6-[3-[3-[(2S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R)-3-[(2R)-2-[(2R,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethoxy]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(4S,6S)-6-[3-[3-[(2S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R)-3-[(2R)-2-[(2R,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethoxy]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 91202364) has the molecular formula C47H48FNO23 and a molecular weight of 1013.88 g/mol. Its IUPAC name is (4S,6S)-6-[3-[3-[(2S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R)-3-[(2R)-2-[(2R,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethoxy]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,6S)-6-[3-[3-[(2S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R)-3-[(2R)-2-[(2R,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethoxy]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 91202364
• Molecular Formula: C47H48FNO23
• Molecular Weight: 1013.88 g/mol
• Exact Mass: 1013.26
• IUPAC Name: (4S,6S)-6-[3-[3-[(2S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R)-3-[(2R)-2-[(2R,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethoxy]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: O=C(O)C1O[C@@H](Oc2cccc(-c3ccc([C@@H]4[C@@H](OC[C@H](O[C@@H]5OC(C(=O)O)[C@@H](O)[C@H](O)C5O)c5ccc(F)cc5)C(=O)N4c4ccccc4)c(O[C@@H]4OC(C(=O)O)C(O)[C@H](O)C4O)c3)c2)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C47H48FNO23/c48-21-12-9-18(10-13-21)26(69-47-36(58)30(52)33(55)40(72-47)44(64)65)17-66-37-27(49(41(37)59)22-6-2-1-3-7-22)24-14-11-20(16-25(24)68-46-35(57)29(51)32(54)39(71-46)43(62)63)19-5-4-8-23(15-19)67-45-34(56)28(50)31(53)38(70-45)42(60)61/h1-16,26-40,45-47,50-58H,17H2,(H,60,61)(H,62,63)(H,64,65)/t26-,27+,28-,29-,30-,31?,32?,33-,34?,35?,36?,37+,38?,39?,40?,45+,46+,47+/m0/s1
• InChIKey: RRSFCORFOXTFIB-AXEYPDPASA-N
• XLogP: -1.84
• TPSA: 378.89 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.88
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-[3-[3-[(2S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R)-3-[(2R)-2-[(2R,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethoxy]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (4S,6S)-6-[3-[3-[(2S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R)-3-[(2R)-2-[(2R,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethoxy]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 91202364) is (4S,6S)-6-[3-[3-[(2S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R)-3-[(2R)-2-[(2R,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethoxy]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (4S,6S)-6-[3-[3-[(2S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R)-3-[(2R)-2-[(2R,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethoxy]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (4S,6S)-6-[3-[3-[(2S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R)-3-[(2R)-2-[(2R,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethoxy]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)C1O[C@@H](Oc2cccc(-c3ccc([C@@H]4[C@@H](OC[C@H](O[C@@H]5OC(C(=O)O)[C@@H](O)[C@H](O)C5O)c5ccc(F)cc5)C(=O)N4c4ccccc4)c(O[C@@H]4OC(C(=O)O)C(O)[C@H](O)C4O)c3)c2)C(O)[C@@H](O)C1O.

What is the InChIKey of (4S,6S)-6-[3-[3-[(2S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R)-3-[(2R)-2-[(2R,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethoxy]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is RRSFCORFOXTFIB-AXEYPDPASA-N. The full InChI is InChI=1S/C47H48FNO23/c48-21-12-9-18(10-13-21)26(69-47-36(58)30(52)33(55)40(72-47)44(64)65)17-66-37-27(49(41(37)59)22-6-2-1-3-7-22)24-14-11-20(16-25(24)68-46-35(57)29(51)32(54)39(71-46)43(62)63)19-5-4-8-23(15-19)67-45-34(56)28(50)31(53)38(70-45)42(60)61/h1-16,26-40,45-47,50-58H,17H2,(H,60,61)(H,62,63)(H,64,65)/t26-,27+,28-,29-,30-,31?,32?,33-,34?,35?,36?,37+,38?,39?,40?,45+,46+,47+/m0/s1.

What are the key properties of (4S,6S)-6-[3-[3-[(2S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R)-3-[(2R)-2-[(2R,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethoxy]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(4S,6S)-6-[3-[3-[(2S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R)-3-[(2R)-2-[(2R,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethoxy]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1013.88 g/mol, XLogP of -1.84, 16 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S)-6-[3-[3-[(2S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R)-3-[(2R)-2-[(2R,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethoxy]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91202364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).